[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride

C15H22BrClN2O — CID 119518483

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
SMILESCc1cc(Br)ccc1C(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C15H21BrN2O.ClH/c1-10-9-13(16)3-4-14(10)15(19)18-7-5-12(6-8-18)11(2)17;/h3-4,9,11-12H,5-8,17H2,1-2H3;1H
InChIKeyMQSHYPNBOBARNV-UHFFFAOYSA-N
MW361.71 g/mol
LogP3.38
Rot. Bonds2

About [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride (PubChem CID 119518483) has the molecular formula C15H22BrClN2O and a molecular weight of 361.71 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
PubChem CID119518483
Molecular FormulaC15H22BrClN2O
Molecular Weight361.71 g/mol
Exact Mass360.06
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
SMILESCc1cc(Br)ccc1C(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C15H21BrN2O.ClH/c1-10-9-13(16)3-4-14(10)15(19)18-7-5-12(6-8-18)11(2)17;/h3-4,9,11-12H,5-8,17H2,1-2H3;1H
InChIKeyMQSHYPNBOBARNV-UHFFFAOYSA-N
XLogP3.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103806414
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119519468
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
[4-(1-aminoethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone;hydrochloride
CID 119519504
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2,6-difluorophenyl)methanone;hydrochloride
CID 119517716
[4-(1-aminoethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
CID 119517982

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride (CID 119518483) is [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride is Cc1cc(Br)ccc1C(=O)N1CCC(C(C)N)CC1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride?
The InChIKey is MQSHYPNBOBARNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O.ClH/c1-10-9-13(16)3-4-14(10)15(19)18-7-5-12(6-8-18)11(2)17;/h3-4,9,11-12H,5-8,17H2,1-2H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride has a molecular weight of 361.71 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119518483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).